Theoretical description of green solvents effect on electronic property and reactivity of Tert-butyl 4-formylpiperidine-1-carboxylate

被引：8
|
作者：
Vimala, M. [1 ]
Mary, S. Stella [1 ]
Ramalakshmi, R. [1 ]
Muthu, S. [2 ]
机构：
[1] St Peters Inst Higher Educ & Res, Dept Phys, Chennai 600054, Tamil Nadu, India
[2] Arignar Anna Govt Arts Coll, Dept Phys, Cheyyar 604407, Tamil Nadu, India
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1201卷
关键词：
DFT; Solvent effect; MEP; HOMO-LUMO; Thermal analysis; FT-RAMAN; PIPERIDINE; OPTIMIZATION; DERIVATIVES; WATER; NBO; IR;
D O I：
10.1016/j.comptc.2021.113255
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The computational calculation of Tert-butyl 4-formylpiperidine-1-carboxylate (TBFPC) was carried out using DFT method with standard functional basis set B3LYP/6-311++G(d,p) and the effect of green solvents (methanol, water, ethanol and DMSO) on TBFPC were studied. Using potential energy surface analysis, the minimum energy structure was detected. Geometrical parameters, vibrational analysis, thermodynamical parameters and NLO properties of TBFPC were performed in different solvents to study the solvent effect. The vibrational mode assignment was studied with the help of potential energy distribution. In NBO analysis, the inter and intra molecular bonding of TBFPC was studied. The solvents showed noticeable changes in global descriptors and molecular reactivity of the compound. Reactive sites and non-covalent bond interactions with RDG iso surface were explained. HOMO-LUMO orbitals and band gap energies were found for the compound using different solvents.
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收藏
页数：15
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